IYJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N06 | N03 | doub | 1.29Å | 1.37Å | Aromatic |
| N06 | C16 | sing | 1.33Å | 1.32Å | Aromatic |
| N03 | C09 | sing | 1.33Å | 1.32Å | Aromatic |
| N07 | C16 | sing | 1.38Å | 1.45Å | |
| C16 | N04 | doub | 1.33Å | 1.30Å | Aromatic |
| CL01 | C10 | sing | 1.74Å | 1.78Å | |
| C09 | C08 | sing | 1.48Å | 1.53Å | |
| C09 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| CL02 | C13 | sing | 1.74Å | 1.78Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N04 | C12 | sing | 1.33Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N05 | sing | 1.38Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| N05 | H4 | sing | 0.97Å | 1.00Å | |
| N05 | H5 | sing | 0.97Å | 1.00Å | |
| N07 | H6 | sing | 0.97Å | 1.00Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | N06 | C16 | 114.4° | 121.6° |
| N06 | N03 | C09 | 116.2° | 120.5° |
| N06 | C16 | N07 | 103.3° | 119.5° |
| N06 | C16 | N04 | 134.1° | 121.0° |
| N03 | C09 | C08 | 117.6° | 120.6° |
| N03 | C09 | C12 | 123.2° | 119.0° |
| N07 | C16 | N04 | 122.6° | 119.5° |
| C16 | N07 | H6 | 109.5° | 120.0° |
| C16 | N07 | H7 | 109.5° | 120.0° |
| C16 | N04 | C12 | 110.3° | 119.5° |
| CL01 | C10 | C08 | 120.4° | 120.1° |
| CL01 | C10 | C13 | 119.7° | 120.1° |
| C08 | C09 | C12 | 119.2° | 120.5° |
| C09 | C08 | C10 | 121.1° | 120.1° |
| C09 | C08 | C11 | 119.2° | 120.1° |
| C09 | C12 | N04 | 121.8° | 118.5° |
| C09 | C12 | N05 | 119.2° | 120.8° |
| C08 | C10 | C13 | 120.0° | 119.8° |
| C10 | C08 | C11 | 119.7° | 119.8° |
| C10 | C13 | CL02 | 119.8° | 119.9° |
| C10 | C13 | C15 | 120.3° | 120.1° |
| C08 | C11 | C14 | 120.1° | 119.9° |
| C08 | C11 | H2 | 119.9° | 120.1° |
| CL02 | C13 | C15 | 119.9° | 120.0° |
| C13 | C15 | C14 | 119.8° | 120.3° |
| C13 | C15 | H1 | 120.1° | 119.9° |
| C11 | C14 | C15 | 120.1° | 120.1° |
| C14 | C11 | H2 | 119.9° | 120.0° |
| C11 | C14 | H3 | 120.0° | 119.9° |
| N04 | C12 | N05 | 119.0° | 120.7° |
| C14 | C15 | H1 | 120.1° | 119.8° |
| C15 | C14 | H3 | 119.9° | 119.9° |
| C12 | N05 | H4 | 109.5° | 120.0° |
| C12 | N05 | H5 | 109.4° | 120.0° |
| H4 | N05 | H5 | 109.5° | 120.0° |
| H6 | N07 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | N06 | C16 | N07 | 180.0° | 180.0° |
| N03 | N06 | C16 | N04 | 0.1° | 0.3° |
| N06 | N03 | C09 | C08 | 179.8° | 180.0° |
| N06 | N03 | C09 | C12 | 0.1° | 0.3° |
| C16 | N06 | N03 | C09 | 0.2° | 0.0° |
| N06 | C16 | N07 | N04 | 179.9° | 179.7° |
| N06 | C16 | N04 | C12 | 0.1° | 0.3° |
| N06 | C16 | N07 | H6 | 0.0° | 179.8° |
| N06 | C16 | N07 | H7 | 120.0° | 0.2° |
| N03 | C09 | C08 | C12 | 179.7° | 179.7° |
| N03 | C09 | C08 | C10 | 93.7° | 52.3° |
| N03 | C09 | C08 | C11 | 85.7° | 127.7° |
| N03 | C09 | C12 | N04 | 0.1° | 0.3° |
| N03 | C09 | C12 | N05 | 179.8° | 179.7° |
| N07 | C16 | N04 | C12 | 179.9° | 180.0° |
| C16 | N07 | H6 | H7 | 120.0° | 180.0° |
| C16 | N04 | C12 | C09 | 0.1° | 0.0° |
| C16 | N04 | C12 | N05 | 179.9° | 180.0° |
| N04 | C16 | N07 | H6 | 179.9° | 0.1° |
| N04 | C16 | N07 | H7 | 59.8° | 180.0° |
| CL01 | C10 | C08 | C09 | 0.5° | 0.3° |
| CL01 | C10 | C08 | C13 | 179.6° | 179.7° |
| CL01 | C10 | C08 | C11 | 180.0° | 179.7° |
| CL01 | C10 | C13 | CL02 | 0.3° | 0.3° |
| CL01 | C10 | C13 | C15 | 179.8° | 179.7° |
| C09 | C08 | C10 | C11 | 179.4° | 180.0° |
| C09 | C08 | C10 | C13 | 179.9° | 180.0° |
| C09 | C08 | C11 | C14 | 179.8° | 180.0° |
| C08 | C09 | C12 | N04 | 179.7° | 180.0° |
| C08 | C09 | C12 | N05 | 0.2° | 0.0° |
| C09 | C08 | C11 | H2 | 0.2° | 0.1° |
| C12 | C09 | C08 | C10 | 86.6° | 128.0° |
| C12 | C09 | C08 | C11 | 93.9° | 52.0° |
| C09 | C12 | N04 | N05 | 179.9° | 180.0° |
| C09 | C12 | N05 | H4 | 179.9° | 3.8° |
| C09 | C12 | N05 | H5 | 60.0° | 176.1° |
| C08 | C10 | C13 | CL02 | 179.9° | 180.0° |
| C08 | C10 | C13 | C15 | 0.2° | 0.0° |
| C10 | C08 | C11 | C14 | 0.3° | 0.0° |
| C10 | C08 | C11 | H2 | 179.7° | 180.0° |
| C13 | C10 | C08 | C11 | 0.4° | 0.0° |
| C10 | C13 | CL02 | C15 | 179.9° | 179.9° |
| C10 | C13 | C15 | C14 | 0.1° | 0.0° |
| C10 | C13 | C15 | H1 | 180.0° | 180.0° |
| C08 | C11 | C14 | H2 | 180.0° | 180.0° |
| C08 | C11 | C14 | C15 | 0.0° | 0.0° |
| C08 | C11 | C14 | H3 | 180.0° | 180.0° |
| CL02 | C13 | C15 | C14 | 179.8° | 179.9° |
| CL02 | C13 | C15 | H1 | 0.1° | 0.0° |
| C13 | C15 | C14 | C11 | 0.2° | 0.0° |
| C13 | C15 | C14 | H1 | 180.0° | 180.0° |
| C13 | C15 | C14 | H3 | 179.8° | 180.0° |
| C11 | C14 | C15 | H3 | 180.0° | 180.0° |
| C11 | C14 | C15 | H1 | 179.9° | 180.0° |
| N04 | C12 | N05 | H4 | 0.0° | 176.2° |
| N04 | C12 | N05 | H5 | 120.0° | 3.8° |
| C15 | C14 | C11 | H2 | 180.0° | 179.9° |
| C12 | N05 | H4 | H5 | 120.0° | 180.0° |
| H1 | C15 | C14 | H3 | 0.1° | 0.0° |
| H2 | C11 | C14 | H3 | 0.0° | 0.0° |
